[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C33H33F7N2O4 — CID 147352242

IUPAC[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C33H33F7N2O4/c34-22-6-4-19(5-7-22)31(21-12-23(35)15-24(36)13-21)32(41)29(43)14-20-2-1-3-28(37)27(20)9-8-26-16-42-25(17-45-26)18-46-30(44)10-11-33(38,39)40/h1-7,12-13,15,25-26,31-32,42H,8-11,14,16-18,41H2/t25-,26+,31-,32+/m0/s1
InChIKeyDFPYEDDGGYXRAP-MAOWDPDTSA-N
MW654.62 g/mol
LogP5.69
Rot. Bonds13

About [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 147352242) has the molecular formula C33H33F7N2O4 and a molecular weight of 654.62 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID147352242
Molecular FormulaC33H33F7N2O4
Molecular Weight654.62 g/mol
Exact Mass654.23
IUPAC Name[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C33H33F7N2O4/c34-22-6-4-19(5-7-22)31(21-12-23(35)15-24(36)13-21)32(41)29(43)14-20-2-1-3-28(37)27(20)9-8-26-16-42-25(17-45-26)18-46-30(44)10-11-33(38,39)40/h1-7,12-13,15,25-26,31-32,42H,8-11,14,16-18,41H2/t25-,26+,31-,32+/m0/s1
InChIKeyDFPYEDDGGYXRAP-MAOWDPDTSA-N
XLogP5.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 147352242) is [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is DFPYEDDGGYXRAP-MAOWDPDTSA-N. The full InChI is InChI=1S/C33H33F7N2O4/c34-22-6-4-19(5-7-22)31(21-12-23(35)15-24(36)13-21)32(41)29(43)14-20-2-1-3-28(37)27(20)9-8-26-16-42-25(17-45-26)18-46-30(44)10-11-33(38,39)40/h1-7,12-13,15,25-26,31-32,42H,8-11,14,16-18,41H2/t25-,26+,31-,32+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 654.62 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 147352242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).